864 Lattice="20.92321128845216 0.0 0.0 0.0 20.92321128845216 0.0 0.0 0.0 20.92321128845216" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2691.039416119996 stress="-0.01570596847030135 0.0023446428394394885 -0.0016061565399283853 0.0023446428394394885 -0.015036148996499873 0.0007239954070159585 -0.0016061565399283853 0.0007239954070159585 -0.015326498084047156" pbc="F F F" Fe 0.02939767 0.01614747 0.00790018 0.00927222 -0.02902071 1.29184619 C 1.73074781 1.72156359 0.01153642 0.09533744 1.10059450 -1.48448661 Fe 1.77262829 0.05438017 1.73559585 -0.34320207 -1.05880854 0.51581473 C 0.03325383 1.77346336 1.75709305 -1.17311615 -1.12868844 -0.71451979 C 3.50285219 0.02083419 0.00589708 -0.22521096 -1.38299258 -1.10269284 Fe 5.20448202 1.75592089 0.02540367 1.63337101 -0.33208202 -0.78862925 C 5.25648407 0.03391908 1.76112966 0.97433569 -1.04801126 -0.85627182 C 3.50736282 1.78349682 1.71235143 -0.61213380 0.10892250 1.23698608 Fe 6.99016337 0.01766502 0.01823369 -0.29093853 0.00593592 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